5486172
  -OEChem-05102412552D

 50 53  0     1  0  0  0  0  0999 V2000
    5.1350   -1.1121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.6121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.6121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.6121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.6121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0290    0.3533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0174    3.4225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3914    3.9221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.1121    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4030   -2.1121    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690   -0.6121    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2690   -2.6121    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350   -2.1121    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690    0.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0290    2.4226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350    1.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350    0.8671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7991    2.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7953    3.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671    1.9154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6594    3.9154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5312    2.4188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5273    3.4187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.4221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.7321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -0.3021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -2.9221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -1.8021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6116   -2.7197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131   -2.0295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.2321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.9221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.1979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.0079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -3.9221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4708    0.5550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2571    3.7200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6694    1.2954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6570    4.5354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0693    2.1108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9295    3.6142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
 10  2  1  1  0  0  0
  2 38  1  0  0  0  0
 11  3  1  6  0  0  0
  3 39  1  0  0  0  0
 13  4  1  1  0  0  0
  4 40  1  0  0  0  0
  5 16  1  0  0  0  0
  5 43  1  0  0  0  0
  6 17  1  0  0  0  0
  6 24  1  0  0  0  0
  7 18  1  0  0  0  0
  7 45  1  0  0  0  0
  8 22  2  0  0  0  0
  9 30  1  0  0  0  0
  9 50  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 12 15  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 34  1  0  0  0  0
 14 16  1  6  0  0  0
 14 35  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  2  0  0  0  0
 20 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 44  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 46  1  0  0  0  0
 27 29  2  0  0  0  0
 27 47  1  0  0  0  0
 28 30  2  0  0  0  0
 28 48  1  0  0  0  0
 29 30  1  0  0  0  0
 29 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5486172

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
659

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAA0YIEAAAAAAACBQAAAGgAACAAADBSgmAIwBoAABgCIAqBSAAACCAAkIAAIiAEGCMgNNzaGNRqCcWAl4BULuYfI7PzOIAACCAAIAABAAAQQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
7-hydroxy-3-(4-hydroxyphenyl)-8-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]chromen-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
7-hydroxy-3-(4-hydroxyphenyl)-8-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]-1-benzopyran-4-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
7-hydroxy-3-(4-hydroxyphenyl)-8-[(3<I>R</I>,4<I>R</I>,5<I>S</I>,6<I>R</I>)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one

> <PUBCHEM_IUPAC_NAME>
7-hydroxy-3-(4-hydroxyphenyl)-8-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
8-[(3R,4R,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-3-(4-hydroxyphenyl)-7-oxidanyl-chromen-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7-hydroxy-3-(4-hydroxyphenyl)-8-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]chromone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H20O9/c22-7-14-17(26)18(27)19(28)21(30-14)15-13(24)6-5-11-16(25)12(8-29-20(11)15)9-1-3-10(23)4-2-9/h1-6,8,14,17-19,21-24,26-28H,7H2/t14-,17-,18+,19-,21?/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
HKEAFJYKMMKDOR-YWFAZRBLSA-N

> <PUBCHEM_XLOGP3_AA>
0

> <PUBCHEM_EXACT_MASS>
416.11073221

> <PUBCHEM_MOLECULAR_FORMULA>
C21H20O9

> <PUBCHEM_MOLECULAR_WEIGHT>
416.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3C4C(C(C(C(O4)CO)O)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3C4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
157

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
416.11073221

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  15  3
14  16  6
15  17  8
15  18  8
17  19  8
18  20  8
19  21  8
19  22  8
10  2  5
20  21  8
22  23  8
23  24  8
25  26  8
25  27  8
26  28  8
27  29  8
28  30  8
29  30  8
11  3  6
13  4  5
6  17  8
6  24  8

$$$$